2-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 675578
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)C(C)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(C)C)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c1-12(2)19(25)24-11-17-10-15-8-14(6-7-18(15)26-17)13-4-3-5-16(9-13)27-20(21,22)23/h3-9,12,17H,10-11H2,1-2H3,(H,24,25)
• InChIKey: ZIBGLWALPKAVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 2-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: 2-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3899765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.258952
• LogD (pH = 7.4): 5.258952
• Log P: 5.258952
• 摩尔折射率: 90.3025 cm^3
• 极化性: 36.98721 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.9
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4